[1-phosphono-2-(2-sulfanylethylamino)ethyl]phosphonic acid

C4H13NO6P2S — CID 10171524

IUPAC[1-phosphono-2-(2-sulfanylethylamino)ethyl]phosphonic acid
SMILESO=P(O)(O)C(CNCCS)P(=O)(O)O
InChIInChI=1S/C4H13NO6P2S/c6-12(7,8)4(13(9,10)11)3-5-1-2-14/h4-5,14H,1-3H2,(H2,6,7,8)(H2,9,10,11)
InChIKeyRDUIAXLNJPWQLC-UHFFFAOYSA-N
MW265.16 g/mol
LogP-0.81
Rot. Bonds6

About [1-phosphono-2-(2-sulfanylethylamino)ethyl]phosphonic acid

[1-phosphono-2-(2-sulfanylethylamino)ethyl]phosphonic acid (PubChem CID 10171524) has the molecular formula C4H13NO6P2S and a molecular weight of 265.16 g/mol. Its IUPAC name is [1-phosphono-2-(2-sulfanylethylamino)ethyl]phosphonic acid.

Molecular Properties

Compound Name[1-phosphono-2-(2-sulfanylethylamino)ethyl]phosphonic acid
PubChem CID10171524
Molecular FormulaC4H13NO6P2S
Molecular Weight265.16 g/mol
Exact Mass264.99
IUPAC Name[1-phosphono-2-(2-sulfanylethylamino)ethyl]phosphonic acid
SMILESO=P(O)(O)C(CNCCS)P(=O)(O)O
InChIInChI=1S/C4H13NO6P2S/c6-12(7,8)4(13(9,10)11)3-5-1-2-14/h4-5,14H,1-3H2,(H2,6,7,8)(H2,9,10,11)
InChIKeyRDUIAXLNJPWQLC-UHFFFAOYSA-N
XLogP-0.81
TPSA127.09 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500265.16
LogP ≤ 5-0.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-phosphono-2-(2-sulfanylethylamino)ethyl]phosphonic acid?
The IUPAC name of [1-phosphono-2-(2-sulfanylethylamino)ethyl]phosphonic acid (CID 10171524) is [1-phosphono-2-(2-sulfanylethylamino)ethyl]phosphonic acid.
What is the SMILES notation for [1-phosphono-2-(2-sulfanylethylamino)ethyl]phosphonic acid?
The canonical SMILES for [1-phosphono-2-(2-sulfanylethylamino)ethyl]phosphonic acid is O=P(O)(O)C(CNCCS)P(=O)(O)O.
What is the InChIKey of [1-phosphono-2-(2-sulfanylethylamino)ethyl]phosphonic acid?
The InChIKey is RDUIAXLNJPWQLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H13NO6P2S/c6-12(7,8)4(13(9,10)11)3-5-1-2-14/h4-5,14H,1-3H2,(H2,6,7,8)(H2,9,10,11).
What are the key properties of [1-phosphono-2-(2-sulfanylethylamino)ethyl]phosphonic acid?
[1-phosphono-2-(2-sulfanylethylamino)ethyl]phosphonic acid has a molecular weight of 265.16 g/mol, XLogP of -0.81, 6 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-phosphono-2-(2-sulfanylethylamino)ethyl]phosphonic acid is sourced from PubChem (CID 10171524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).